Hello Charles, thanks - this seems to be giving me all the nOe violations.
I was hunting in the xplor-nih-3.5/python directory, but I could not find where I can change the violation threshold for the dihedral restraints to zero, so all violations > zero will be reported (see below). How could I do this? Many thanks again for all your help, Mark [cid:A38AB716-E594-444A-BEC8-C715B675B71F] On Mar 19, 2024, at 6:49 AM, Charles Schwieters <[email protected]<mailto:[email protected]>> wrote: !-------------------------------------------------------------------| This Message Is From an Untrusted Sender You have not previously corresponded with this sender. |-------------------------------------------------------------------! Hi Mark-- where would I insert the “noe.setShowAllRestraints(True)” in the wrefine.py script? For wrefine.py in Xplor-NIH version 3.8 in eginput/gb1_rdc the distance restraint setup loop starting on line 107 would change to: for (name,scale,file) in [('all',1,"noe_sum_3.tbl"), #add entries for additional tables ]: pot = create_NOEPot(name,file) pot.setShowAllRestraints( True ) # pot.setPotType("soft") - if you think there may be bad NOEs pot.setScale(scale) noe.append(pot) best regards-- Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
