Dear Friends
How can I less the pressure flactuations in NPT ensemble. In my system contaning about 1000 water molecule, the pressure flactuations is about -1000 to 1000 to obtain 1 atm.
Would you please help me?
Regards
Saly
You could use a larger system and make sure you are in equilibrium.
Other than that, pressures fluctuate, more than most thermodyanmic
quanatities, since the potentials and forces are stiff.
Steve