
SPC/Fw water simulation: single water, no PBC.

&cntrl
  ipimd = 1
  ntb = 0
  cut = 100.0
  temp0  = 300.0,tempi  = 300.0, temp0les = -1.0    !! use single bath for LES and non-LES regions
  ntt = 3, gamma_ln = 50.0
  dt = 0.0001,  nstlim = 1000
  nscm = 10000000   
  ntpr = 100   
  ntx = 1, irest = 0
/




