remarks changed Tue Sep  2 09:48:07 CDT 2003
remarks by jfd to include a fes residue

!@generate_tmoc.inp

topology reset end
structure reset end

topology 
{===>} @TOPPAR:topallhdg5.3.pro
end

! no chain id.
segment  name="    " 
    chain 
        @TOPPAR:topallhdg5.3.pep
        sequence
       		@1xxx.seq 
	end
    end 
end

! removes the hydrogen on the cys-en
! and changes the atom type from SH1E to S.
!patch DISN reference=1=( resid 45 )
!           reference=2=( resid 64 ) 
!           end


! turn peptide from trans to cis
!patch CISP reference=nil=( resid 80 ) end



evaluate ( $par_nonbonded = "OPLSX" )
parameter reset end

parameter @TOPPAR:parallhdg5.3.pro end
!coor @1xxx_xplor.pdb

! show everything is consistent (or not)
!energy end
!  print thres=0.05 bonds
!  print thres=5. angles
!  print thres=5. impropers
!  print thres=140 dihe

!coor init sele  ( all  ) end


write psf       output=1xxx.psf end
stop

! junk not reached by script. 
 
  print thres=0.05 bonds
  print thres=5. angles
  print thres=0.5 impropers
  print thres=140 dihe