Equil: 100ps NPT (Monte Carlo Barostat)
 &cntrl
  imin=0, irest=1, ntx=5,
  nstlim=50000, dt=0.002,
  ntb=2, ntp=1, barostat=2, pres0=1.0, 
  ntt=3, temp0=300.0, gamma_ln=2.0,
  ntc=2, ntf=2, cut=10.0,
  ntpr=1000, ntwx=1000, ioutfm=1, iwrap=1,
  ntr=0,
 /


