
#langevin-piston NPT coupling
tell tmass #print total mass, and put total mass number to $totmass
set pmass = int($totmass/50.0)

ensemble npt pmass=$pmass pgamma=20.0 \
         pxx=1.0 pyy=1.0 pzz=1.0 \
         tbath=300.0 tref=300.0 tmass=2000


