[phenixbb] planarities definition help
Ralf W. Grosse-Kunstleve
rwgk at cci.lbl.gov
Tue Oct 9 11:54:02 PDT 2007
Do you want to completely remove the restraints around the active site?
You can do that with this block in the parameter file:
angles = None
dihedrals = None
chiralities = None
planarities = None
Where you see None, enter atom selections.
The restraints of the given type (angles, dihedrals, etc.) involving
the corresponding selected atoms will be removed.
You can have multiple lines for each restaint type.
You can check the result by inspecting the .geo file. It is a bit big,
but the atom labels are formatted exactly the same way as you see them
in your pdb file, e.g.
angle: (2, 1, 4)
" C LEU A 325 "
" CA LEU A 325 "
" CB LEU A 325 "
you can search for " C LEU A 325 " in your pdb file or vice versa.
You could also try diff orig.geo mod.geo to check the effect of your
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