LYS12H2O: qmmm equilibration MD
 &cntrl
  imin   = 0,
  irest  = 0,
  ntx    = 1,
  ntb    = 0,
  cut    = 20.0, 
  tempi  = 300.0,
  temp0  = 300.0,
  ntt    = 3,
  gamma_ln = 1.0,
  ntf = 2, ntc = 2, tol = 0.00001,
  dt = 0.0005,
  ntpr = 100, ntwr=100, ntwx = 100,
  nstlim = 500000,
  ifqnt = 1,
  nmropt = 1,
 /
 &qmmm
  qmmask=':12, 23', !QM region mask LYS 12 and a SINGLE WATER
  qmcharge=3,
  qm_theory='DFTB',
  qmshake=0,
  tight_p_conv=0,
  scfconv = 0.100E-08,
  qmcut= 20.0,
  writepdb=1,
 /
 /
 &wt type='DUMPFREQ', istep1 = 5000,
 /
 &wt type='END',
 /
DISANG=Dist_RST.dat
DUMPAVE=Dist_vs_time
LISTIN=POUT
LISTOUT=POUT
