An example of input files for molecular gcmc system is needed

Dear Lammps users,

I have been learning fix-gcmc in lammps for long time. I found that nvt+gcmc works very well for monoatomic system like argons. But for molecular systems like water or CO2, so far I have not figured out a way to simulated them correctly. I have read the manu repeatly and tried every possible way I can imagine to perform a gcmc simulation for a molecular system, but none of them works. So, I think, maybe the best way is to have an example system which can produce the correct results.

Could someone help me with this? Thanks in advance. An good example will help a lot. The input file for control parameters and the data file for initial configuration are needed.



Can you please explain “what do you mean none of them works”