Initial term of our structure QMMM
 &cntrl
  imin = 1, MAXCYC=2000, NCYC = 1000,
  ntb = 1, ntc = 2, ntf = 2,
  ntt = 1,
  ioutfm = 1,
  ntpr=10, ntwx = 10, ntwr = 10
  tempi = 300.0, temp0 = 300.0,
  nstlim = 50000, dt = 0.001,
  cut=25.0,
  ifqnt=1
 /
 &qmmm
  qmmask='@2338-2343,2378-2384,5766-5781,5816,5817,5838-5845'
  qmcharge=0,
  qm_theory='AM1D'
  qmshake=1,
  qm_ewald=0, qm_pme=0,
  scfconv=1.0e-7
   writepdb=1,
  itrmax=2000,
  pseudo_diag=1
  qmmm_int=2
  verbosity=0
  ndiis_attempts=50
  ndiis_matrices=10
 /
