
md cijele kutije
 &cntrl
  imin   = 0,
  irest  = 0,
  ntx    = 1,
  ntb    = 1,
  cut    = 10.0,
  ntr    = 1,
  ntc    = 2,
  ntf    = 2,
  tempi  = 0.0,
  temp0  = 300.0,
  ntt    = 3,
  ig = -1,
  gamma_ln = 1.0,
  nstlim = 20000, dt = 0.001,
  ntpr = 100, ntwx = 100, ntwr = 100
 /
Hold the cromophore fixed
500.0
RES 1 2
END
END
