QM/MM calculation
 &cntrl

  ntx    = 1,        irest  = 0,         ntxo   = 1,    
  ntpr   = 50,       ntwr   = 50,        ntwx   = 50,    

  ntb    = 0,        cut    = 20.0,
  scee   =1.2,       fcap   = 1.5,

  ntr    = 0,

  imin   = 1, 
  maxcyc = 5000,
  ncyc   = 1000,

  ifqt   = 1,
  nqt    = 6,
  idc    = 0,
 /
 1 2 3 4 5 6
END
END
