
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 = 1,
  ntc = 2, ntf = 2,
  tempi = 300.0, temp0 = 300.0,
  ntt = 3, gamma_ln = 1.0, ig = -1,
  nstlim = 200000, dt = 0.0005,
  ntpr = 1000, ntwx = 1000, ntwr = 1000
 /
Keep NB and TFA with strong restraints
50.0
RES 1 3
END
END

