
md cijele kutije
 &cntrl
  imin   = 0,
  irest  = 0,
  ntx    = 1,
  ntb    = 1,
  cut    = 10.0,
  ntr    = 1,
  ntc    = 2,
  ntf    = 2,
  tempi  = 50.0,
  temp0  = 300.0,
  ntt    = 3,
  gamma_ln = 2.0, ig = -1,
  nstlim = 40000, dt = 0.0005,
  ntpr = 1000, ntwx = 1000, ntwr = 1000,
  ntwe = 100
 /
Hold the protein fixed
50.0
RES 1 3
END
END
