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
-- Charles Schwieters email: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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