Hello Stefano-- > I'm new in using xplor-nih and i'm trying to generate a model of a > cyclic peptide using the protocol sa.inp, refine.inp and accept.inp > based on NOE restraints obtained from noesy experiment. In particular > for the NOE restraint I'm using the SUM averaging with SQUARE > potential and scale 50. After the calculation the models obtained as > accepted presented some interatomic distances that were out of the > range of the corresponding NOE restraint, but the log of the > accept.inp calculation didn't contain any highlighted violations and I > don't understant why. Can some one point out something that can > explain this discrepancy? >
I strongly suggest you run your calculations using the Python interface, rather than legacy scripts. A new set of nicely-documented example scripts can be found here: https://nmr.cit.nih.gov/xplor-nih/methodsMolBiol/ A simpler script (lacking the RDC setup) can be found in the xplor-nih-tutorial-2016/gb1_simple directory in https://nmr.cit.nih.gov/xplor-nih/xplor-nih-tutorial-2016.tgz I hope this helps-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
