noe reset nrestraints = 5000 ! allocate space for NOEs ceiling 1000 set echo off message off end class dist @@unambig.tbl class ambi set echo on message on end class hbond {@@hbond.tbl} potential * soft averaging * center scale * 1.0 sqconstant * 1.0 sqexponent * 2 soexponent * 1 rswitch * 1.0 sqoffset * 0.0 asymptote * 2.0 msoexponent * 1 masymptote * -0.2 mrswitch * 0.5 avexpo hbond 20 end restraints dihedral ! set echo off message off end @@dihed.tbl ! looking for the XPLOR bug: Are the dihedrals read in??? ? ! set echo on message on end end