fixing atoms in CNS
manishag at webnii.nii.res.in
Sun Sep 24 00:08:43 EST 2000
I am refining a receptor-ligand structure using CNS, my ligand is
a closed ring consisting of 4 aromatic rings which also contain N atoms.
i want to now fix these Nitrogen atoms and refine the rest of the
The refinement files like minimize.inp show a section where you can write
the atoms to be fixed, but that doesn't seem to be working in my case.
i have written it as
(N4B and resid XYZ and segid B)
where N4B is the atom i.d.
i think the only problem is the syntax of this line,
Does anybody have any other suggestions,
Please help me!
Thanx a lot !
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