Initial molecular dynamic  production run 1: constant pressure  constant temp
 &cntrl
  nstlim=500000, dt=0.002, ntx=5, irest=1, ntpr=500, ntwr=5000, ntwx=5000,
  temp0=300.0, ntt=1, tautp=2.0,
  ntb=2, ntp=1,
  ntc=2, ntf=2,
  nrespa=1,
 &end
 
