density equilibration w restraints
 &cntrl
  imin = 0,     ipimd = 2,   ntx = 5,      irest = 1,
  ntpr = 2500,  ntwr = 2500,  ntwx = 2500, 
  
  tol=0.000001,
  
  ntf = 2,      ntb = 1,        cut = 10.0,

  nstlim = 1000000, dt = 0.002, nrespa=2,

  temp0 = 300.0,        ntt = 4,     temp0les = -1,   tautp = 5.0,

  ntc = 2,      nchain = 4,
  ntp = 0,      pres0 = 1.0,    comp = 44.6,    taup = 2.0,
  iwrap = 1,
 &end
 &ewald
  dsum_tol = 0.000001, 
 &end