
md cijele kutije s restraint NB i TFA
 &cntrl
  imin   = 0,
  irest  = 0,
  ntx    = 1,
  ntb    = 1,
  cut    = 10.0,
  tempi  = 0.0,
  temp0  = 300.0,
  ntt    = 2,
  nstlim = 20000, dt = 0.001,
  ntpr = 1000, ntwx = 1000, ntwr = 1000
 /
