production: 2 ns simulation
&cntrl
  nstlim=1000000, dt=0.002, ntx=5, irest=1,
  ntpr=5000, ntwr=10000000, ntwx=5000,
  ntt=3, temp0=310.0, gamma_ln=3.0, ig=-1,
  ntp=1,  pres0 = 1.0, taup=2.0, barostat=2,
  ntc=2, ntf=2, iwrap=1, ntb=2,
  cut = 10.0, ioutfm = 1,
  nmropt=1,
 /
 /
 &wt type='DUMPFREQ', istep1 = 50,
 /
 &wt type="END',
 /
 DISANG=end-distance.restraint
 DUMPSAVE=end-distance-restraint.dat




