======================= gmx2nmr.awk ======================= #!/usr/bin/gawk -f # #@ opposite of nmr2gmx.awk #@ convert gmx topology distance and orientation restraints # # #to run do one of: # gawk -f gmx2nmr.awk args files...... # gawk -f `which gmx2nmr.awk` args files...... # gmx2nmr.awk args files..... # gmx2nmr.awk args files..... # # # # -v resoffset=i [default=0] # offset to match residue number in nmr data file and # gromacs topology # nmr-res-nr = gmx-res-nr + resoffset # SO: resoffset is (pdb) res number at which gmx structure starts -1 #