This is my simulation procedure:

1. I have a graphene nano-slit model built by Jian-jie (shown in the attached document: nano-slit structure.bmp).

2. First I did the GCMC calculation using Sorption module (fixed pressure task). I got the methane loading is 464.

3. I want to get the methane density/mass distribution across the nano-slit. I know that if I check the snapshot function in Sorption module, I can easily get the density distribution. Is it correct?

4. However, when I run the Sorption module, I didn't check the snapshot. Therefore, I decided to do a Forcite calculation.

5. I assigned 464 methanes in the nano-slit using the Amorphous cell module (packing task). The packing result is shown in the attached document (nano-slit methane assigned.bmp).

6. Then I did the NVT calculation. But I got a weird simulation result and please see the attached document (Forcite NVT calculation results.bmp).

Can anyone tell me what is happening here?

Your comments would be greatly appreciated!

Best regards,

Min