5gal MD in water TIP3P, for Constant valume and temp., Nose-Hoover thermostat
 &cntrl
  imin = 0, ipimd = 2, ntx = 5, irest = 1,  
  ntpr = 2000, ntwr = 2000, ntwx = 4000,
  tol=0.000001,
  ntf = 2, ntb = 2, cut = 10.0,
  dt = 0.002, nstlim = 500000, nrespa = 1,
  temp0 = 288.0, ntt = 4, temp0les = -1, tautp = 5.0,
  ntc = 2, nchain = 4,
  ntp = 1, pres0 = 1.0, comp = 44.6, taup = 2.0,
  iwrap = 1,                                                                   
 &end                                                                          
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