Dear All,

I would like to pack a mixture of moisture (water vapor) and CO2 at atmospheric conditions in a fixed cell dimensions of for example 100 x 100 x 100 angstroms simulation box.

I have followed this procedure.

1. Created an amorphous cell of required dimensions

2. in the "packing task", based on the mole fraction of water vapor (0.0287) and CO2 (0.004) in atmospheric conditions, and the density of water vapor (0.001199 g/cc) and CO2 (0.00198 g/cc) at atmospheric conditions 

   I have calculated the density of mixture of water vapor and CO2 from above values which came out to be 0.00121 g/cc.

3. The above data converges to water vapor mole ratio as 98.62 and CO2 as 1.37 in a simulation box containing water vapor and CO2.

Now my doubt is, after packing the H2O and Co2 molecules into the simulation box as per above data,

Do I need to run any simulation to stabilize the density? How can I optimize the positions of H2O and CO2 molecule in the simulation box without changing the density.

I want use this as a layer model to study the interaction of this mixture with a porous solid material.

Thank you very much in advance