Dear all,

I would like to build a amorphous cell of one 3-component mixture, and I have on idea of its actual density so far. Then I set an initial density of 0.1g/cm3, after the amorphous cell is built, a NVT run was carried out for equilibrium purpose.

Then if I want to simulate the condition at standard pressure, there would be two options:

One is to run a long time NPT with P=0.0001Gpa (1 atm).

The other is to run a NPT with a higher pressure, like 0.1GPa (100 atm),  to approach to the actual density, and then again a NVT for equilibrium, followed by a NPT run with P=1atm. Because a simualtion will be carred out at standard pressure (1 atm).

I have no idea whether I expressed myself clear, but whether the second option makes any sense? I ran it and found that, when the pressure decreased, say, first 100 atm and then 1 atm, the results from second NPT (P=1atm) run showed that geometry or density of cell did not change too much. Could you please explain it a little bit?

Thanks in advance.

Regards,

Guangji