[phenixbb] selectively remove bond length restraints on atoms
Maxime Cuypers
cuypers at ill.fr
Thu Mar 15 08:20:43 PDT 2012
hello,
What is the best way to selectively remove bond length restraints on some
selected atoms for phenix.refine?
i found the commands for a .param file:
refinement {
geometry_restraints.remove {
angles = None
dihedrals = None
chiralities = None
planarities = None
}
}
but no bond length command in the manual online.
http://www.phenix-online.org/version_docs/dev-283/refinement.htm
otherwise there is the commands
refinement {
geometry_restraints.edit {
bond {
action= *delete change
atom_selection_1= (selection1 here)
atom_selection_2= (selection2 here)
distance_ideal= None
}
}
}
is it a good way to deal with the problem ?
thanks in advance for your help.
Maxime
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