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Hi Mark--
>
> I'm either mis-understanding the format of the rdc constraint tables, or
> having trouble getting xplor-nih (python) to make use of the error
> entry. One of our NMR experiments was run at lower digital resolution, so
> we wanted to increase the "tolerance" in the rdc evaluation for that
> table. Changing the number following the residual dipolar coupling
> values over quite a wide range didn't make any difference at
> all in the rdc energy reported during the simulation or in the final
> summary table. (the value I'm changing is the "0.2" below - have
> varied it from 0.1 to 10.0 with absolutely no difference in the reported
> energies of the rdc term using xplor-nih 2.11 and 2.12):
In order to use the error entry, you need to use a ``square'' potential:
rdc.setPotType('square')
otherwise, it defaults to harmonic, and the error is ignored.
> Any ideas, suggestions, or corrections of my mis-interpretations would
> be most appreciated.
>
what we generally do in this circumstance is to place all data from the
whole lower resolution run in a separate term, and use a smaller weight
for this term -- while still using a harmonic potential.
hope this helps.
regards--
Charles
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