[Xplor-nih] PASD: converting restraints to xplor

[Robert Schneider]

Dear Xplor developers,

I have another question regarding a PASD script in Xplor 2.18. After 
everything ran as desired now so far, I wanted to try and see what I get 
out of a structure calculation using marvin restraints converted to 
xplor if I also include peak assignments with likelihoods lower than the 
standard 0.9. So I re-ran convert_restraints_to_xplor.tcl with a lower 
cutoff:

removeLowLikelihoodPeakAssignments \
     -pot $3dc625 \
     -likelihoodCutoff 0.5

but the xplor_noes file I get out is identical to that produced with 
-likelihoodCutoff 0.9. Upon checking quickly, I right away found one 
peak that has two assignment possibilities with likelihoods between 0.5 
and 0.6 and none larger than that (in the final.peaks file), so I guess 
these should show up in the xplor_noes file if likelihoodCutoff 0.5 is 
used - but the peak is still listed with a "no assignments for this 
peak". Have I missed setting some parameter somewhere else?

Thanks a lot in advance, best greetings,
--robert.