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Hello David--
> Could some one tell me what the syntax is for using proton chemical shift
> refinement using the python interface? Does it require some
> protocol.initSomething statement? (I'm still a bit unclear on calling old
> Xplor functions from the python interface).
I have not yet added a protocol setup function for proton shifts. For
now, you will have to explicitly do this in the XPLOR interface via:
xplor.command(r"""
protonshifts
.
.
.
end
""")
potList.append(XplorPot("PROT"))
#optional force-constant scaling
I hope this is clear.
best regards--
Charles
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