
water box pimd simulation: PBC

&cntrl
  
   temp0 = 300, tempi = 300, temp0les = -1.0 ! use single bath for les and non-les parts

   dt = 0.001, nstlim=5, 

   ntpr = 1, ntwx = 100, ntwe=1, cut = 6.0,
   
   ntx = 5, irest = 1

   ntt = 3, gamma_ln = 10.0, ifqnt=1
/
&qmmm
   qmmask=':2',
   qmcut=4,
   qmtheory=1,
   qm_ewald=1,
   qm_pme=0,adjust_q=0
/ 
