PASD: converting restraints to xplor
2008-05-05 16:40:49 GMT
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.