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Hello Hao--
>
> I am using RDC restraints to refine a crystal structure. I was
> suggested to impose Non-crystallographic Symmetry (NCS) term in the
> energy minimization of the crystal structure to create the starting
> model, before I really start using my RDC restraints for refinement.
> However, I don`t see NCS term in refine.py script. Do you guys have any
> suggestion about how to use NCS term for energy minimization of crystal
> structures?
>
So you will restrain your structure to the crystal structure using NCS
restraints? That may work. The XPLOR NCS term can be used in Python
scripts by ading the following clause to the potential setup portion of
a python script:
xplor.command(r"""
ncs restraints
initialize
group
equi ((resid 1:12) ) !fix these two lines.
equi ((resid 13:24) )
weight 1.
end
? {* print the NCS relations when starting *}
end
""")
potList.append( XplorPot("NCS") )
rampedParams.append( StaticRamp("potList['NCS'].setScale(50)") )
best regards--
Charles
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