CBT-CAB, QMMM equilibration without init. struct. restraints, 1ns
 &cntrl
  ntx = 5,
  ntf = 2,
  ntwr = 40000,
  tempi = 300.0,
  gamma_ln = 2.0,
  iwrap = 1,
  nstlim = 2000000,
  ig = -1,
  t = 0,
  nmropt = 0,
  cut = 8.0,
  ntt = 3,
  irest = 1,
  ntpr = 500,
  ifqnt = 1,
  ntc = 2,
  dt = 0.0005,
  ntwx = 5000,
 /
 &qmmm
  qmshake = 0,
  qmcharge = 0,
  qmcut = 9.0,
  qm_theory = 'DFTB',
  iqmatoms = 1,2,3,4,5,6,7,8,9,10,11,12,
        354,355,356,357,358,359,360,
        2474,2475,2476,2477,2478,2479,2480,
	26392,26393,26394
  writepdb = 1,
 /


ncsu_smd

   output_file = 'smd.txt'
   output_freq = 5000 ! change for production SMD runs

   variable
   type = LCOD ! Linear Combination of Distances
   i = (26394,2479,26392,360)
   r = (1.0,1.0)
   path = (4.235326,4.235326) ! from smd.txt, SMD: final = 0.9 + 0.9 = 1.8
   harm = (1000.0) 
   end variable
    
end ncsu_smd


