This is relative simple. If one runs the tutorial-based gb1 RDC refinement protocol (refine.py) but with hn RDCs values completely random (+6Hz noise to each), the outcome is a seemingly successful refinement with no errors. I did the test using just the hn RDCs.
On Oct 24, 2016, at 10:11 PM, Charles Schwieters wrote: > > Hello Leonidas-- > >> >> while I am trying to refine a crystal structure with RDCs using the >> refine.py script, I came across a weird result. >> >> I had near perfect correlation between observed and calculated RDCs >> values, which was fishy. After addition of 5Hz systematic noise to all >> RDCs, i still had perfect correlation and nice convergence with no >> violations(!). Initially i thought that there was something wrong with >> my experimental setup (since i only used RDCs+dihedrals restrains), >> but I had exactly the same result when I changed also the gb1 tutorial >> RDCs values. >> So to sum it up, I used the tutorial script (refine.py) and input >> files for RDC refinement, regardless of how much I alter the RDCs >> values (i tried up to +6Hz noise addition) I get always nice >> convergence, perfect correlation obs/calc with no violations. >> >> Is this how it should be or do I miss/mess somthing? >> > > Not sure what's going on- we'll need more details. > > best regards-- > Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
