[phenixbb] restraints_edits.params -- inquiries -- issues
p.auffinger
p.auffinger at unistra.fr
Thu Mar 23 13:23:20 PDT 2023
Hi phenix users,
I started to add restraints to a large ribosomal file
by using the file (in full) below.
I encountered two issues:
1)
The first one is:
how to use this file in the GUI?
It seems to get rejected while its accepted
when I run phenix through the command line.
2)
The second is:
restraints involving water molecules with
residue numbers > 9999 get rejected.
Could that limit be overcome through a future
patch?
###
refinement.geometry_restraints.edits {
MG_8078 = chain 0 and resname MG and resid 8078 and name MG
W_12641 = chain 0 and resname HOH and resid 12641 and name O
bond {
action = *add
atom_selection_1 = $MG_8078
atom_selection_2 = $W_12641
symmetry_operation = None
distance_ideal = 2.2
sigma = 0.1
slack = None
}
}
###
Thanks for any thoughts on this,
Pascal
-----
Pascal Auffinger
IBMC/CNRS
15 rue René Descartes
67084 Strasbourg Cedex
p.auffinger at ibmc-cnrs.unistra.fr
-----
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