scan string
 &cntrl
  imin      = 1,
  maxcyc    = 1000,
  ncyc      = 500,
  dx0       = 0.01,
  ntb       = 1,
  cut       = 8.0,
  ntc       = 1,
  ntf       = 1,
  ntpr      = 10,
  ntwr      = 10,
  ntxo      = 1,
  nmropt = 1,
  ifqnt     = 1,
/
 &qmmm
  qmmask ='(:41, 145, 619) & !@C,O | (:40, 144, 617) & @C, O | (:164, 187) & !@N,H,CA,HA,C,O | :642, 618',!(resid 41 145 619 and not name  C O)  or (resid 40 144 617 and name C O) or (resid 164 187 and not name N H CA HA C O) or resid 642 618
  qmcharge=-1,
  qm_theory = 'DFTB3',
  qmshake   = 0,        !Do not shake QM H atoms, bond lenghts won't be constrained.
  qm_ewald  = 1, 	!PME or Ewald sumation is used calculate long-range electrostatic interactions, default value for QM/MM with PBC 
  qm_pme    = 1, 	!The long range QM-QM energies are calculated using a regular Ewald approach
  writepdb  = 1, 	!QM region will be written on the very first step to the file qmmm_region.pdb
  qmcut     = 8.0
/
&wt type = 'END'/
DISANG=restr__NODE__
/
