Hello Fernando--
>
> I am trying to backcalculate PREs from a pdb structure, in which I
> have a homodimer forming a complex with another protein. The paramagnetic
> centers are attached to the homodimer.
>
> I tried setting npc = 2 (pre.setNpc(2)) at runSBMF() function, using calc.py
> script as in (eginput/pre/fitting). I got the following error message:
>
> SystemError: xplor-nih error: Change npc to 1
>
> I am not sure what additional parameter should be adjusted.
>
npc>1 is not (yet) supported for the model-free formula. Please SB
mode ( for the unmodified Solomon-Bloembergen eq ). A simple
comment/uncomment in calc.py should fix this up.
best regards--
Charles
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Charles Schwieters email: Charles at Schwieters.org
www: http://schwieters.org/cds
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