
md cijele kutije s restraint kromoforom
 &cntrl
  imin = 0, irest = 0, ntx = 1,
  ntb = 2, pres0 = 1.0, ntp = 1,
  taup = 2.0,
  cut = 10.0, ntr = 0, ntc = 1,
  tempi = 300.0, temp0 = 300.0,
  ntt = 3, gamma_ln = 1.0, ig = -1,
  nstlim = 1, dt = 0.0001,
  ntpr = 1, ntwx = 1, ntwr = 1, ntwv = 1
 /
Keep NB and TFA with strong restraints
500.0
RES 1 3
END
END
