
md cijele kutije sa SHAKE vodicima (NPT) i blagi restrain na protein
 &cntrl
  imin = 0, irest = 1, ntx = 7,
  ntb = 2, pres0 = 1.0, ntp = 1,
  taup = 2.0,
  cut = 10.0,
  ntc = 2, ntf = 2,
  tempi = 300.0, temp0 = 300.0,
  ntt = 3, gamma_ln = 1.0,
  nstlim = 100000, dt = 0.001,
  ntpr = 1000, ntwx = 1000,
  ntwe = 1000, ntwr = 1000
 /
