Perfroming 500ps of unconstrained dynamics in the NPT ensemble using Nose-Hoover constant pressure
 &cntrl
   imin=0,
   ntxo=1, ntrx=1,
   cut=15.0,
   ntpr=1000, ntwx=1000, ntwe=1000,
   nstlim=500000, tempi=300, temp0=300,
   dt=0.001, nscm=100,nsnb=10,
   ntc=2, ntf=2, tol=0.00001, 
   ntx=1, irest=0, 
   ntb=2, ntp=1, pres0=1.0, taup=1.0
   scee=1.2, 
   ntt=1, ntr=0,
   &end