Production run 1: nvt
 &cntrl
  imin=0,
  ntpr   = 500,    ntwx   = 500,
  ntwr   = 500,
  iwrap=1,
  ntx=5, irest=1,
  ioutfm = 1,
  ntf    = 2,       ntb    = 1,
  ntc    = 2,       cut    = 9.0,
  nstlim = 15000000,
  dt     = 0.002,
  nscm   = 1000,
  temp0  = 300.0,
  ntt    = 3, gamma_ln = 2.0,
  ntr=1, restraint_wt=100,
  restraintmask='!:WAT & !@H',
  ig=-1,
 &end

