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Hello Xiaogang Niu <niuxg79 at gmail.com> wrote:
>
> ????? I am using a script modified from ../eninput/gb1_rdc/refine.py to
> refine a structure with distance restraints and RDCs. Now I want to add the
> Ca and Cb chemical shift restraints. I find an example about Carbon chemical
> shift potential in ../eninput/mef_dna. But the refine script in this
> directory is much different to that I used currently.
>
> ????? Does anyone have an idea how to add the Carbon chemical shift potential
> to the ../eninput/gb1_rdc/refine.py to refine a protein structure?
>
Please try adding:
protocol.initCarb13(["gp_shifta.tbl",
"gp_shiftb.tbl"])
potList.append( XplorPot('CARB') )
best regards--
Charles
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