100ns of NpT Langevin Dynamics, with SHAKE, cutoff 8A
 &cntrl
  imin   = 0,        
  cut    = 8.0,        
  irest  = 1,        ntx      = 5,  
  pres0  = 1.0,      ntb      = 2,
  ntp    = 1,        taup     = 2.0,  
  tempi  = 300.0,    temp0    = 300.0,
  ntt    = 3,        gamma_ln = 2.0,
  ntc    = 2,        ntf      = 2,  
  nstlim = 25000000, dt       = 0.004, 
  ntpr   = 50000,    ntwx     = 50000,
  ioutfm = 1,        iwrap    = 1,
 /
