
md cijele kutije sa SHAKE vodicima (NPT) i blagi restrain na protein
 &cntrl
  imin = 1, irest = 1, ntx = 5,
  maxcyc = 0,
  ntb = 0, pres0 = 1.0, 
  cut = 10.0, ntr = 0,
  ntc = 1,
  tempi = 300.0, temp0 = 300.0,
  ntt = 1, tautp = 0.1,
&end
&debugf
  do_debugf=1, dumpfrc=1,
&end
&end
