Hello Jialiang-- > > I am new to python script of Xplor-nih. I am trying to refine a > protein structure with PCSs and RDCs. In the structure calculation I > allow the Da, rh values and tensor orientation varying. But the > script ends an error, " SystemError: xplor-nih error: > VarTensor(tm)::calcEnergy: axes are not orthogonal! ". I try to > refine with just RDCs, it's ok. Then I try to refine with only PCSs, > it ends the same error. I have no idea. The input tensor parameters > of PCSs are calculated with Numbat software. What is the reason of > the error and What should I do to fix the problem? >
The error indicates problems with the pseudoatoms associated with the chi- and alignment tensor(s). This should not happen unless the IVM configuration is invalid, or the pseudoatoms are manually manipulated. I would need to see your script to be able to help further. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
