bulk_CO2_6846.data (1.5 MB)
bulk_CO2_7239.data (1.6 MB)
CO2.in (1.3 KB)
Dear LAMMPS Users, I am trying to equilibrate rigid CO2 modeled with EPM3 parameters in NVT ensemble at 300K, in the simulation box 100x104x60A. The desired density is between 800Kg/m3 to 850kg/m3. However, when i run the simulation, the temperature is not stable at 300K BUT kept fluctuating. Can anyone review my attached files and help rectify the problem. Thank you!
Hi,
Could you share a plot of the evolution of the temperature over time? A certain amount of fluctuations is obviously expected.
Simon