Equilibrium of co2

Hello everyone,

I want to have 2014 co2 equilibrite at 10 bar. The system was equilibrated with 12.5 ns but the total energy was still increasing.

1)There seems to be something wrong for co2 to reach equilibration with such long simulation time. Can anybody give me some suggestions to have the system equilibrate much faster?

2)Alex have mentioned that it is not correct to simulate co2 with bond and angle being fixed with shake algorithm in lammps. What I can do if I want to use rigid model?

Input files attached.

Thanks very much,



inputfiles.tar (420 KB)