
leonard jones fluid simulation: PBC

&cntrl

   ipimd = 1

   temp0 = 10.0, tempi= 10.0, temp0les = -1.0 !! use single bath for les and non-les regions

   dt = 0.0001, nstlim = 10,

   ntpr = 1, cut = 7.668,
  
   ntx = 5, irest = 1
/

