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.
