
md cijele kutije s restraint NB i TFA
 &cntrl
  imin   = 0,
  irest  = 0,
  ntx    = 1,
  ntb    = 1,
  cut    = 10.0,
  ntr    = 1,
  restraintmask = '@1-70',
  restraint_wt  = 500,
  ntc    = 2,
  ntf    = 2,
  tempi  = 0.0,
  temp0  = 300.0,
  ntt    = 3, ig = -1, gamma_ln = 1.0,
  nstlim = 200000, dt = 0.0001,
  ntpr = 10000, ntwx = 10000, ntwr = 10000
 /
