Question for PBC with GEMC ensemble

Dear developers,

I hope you're all safe during this pandemic outbreak season.

Recently, I'm trying to insert carbon dioxide molecules into graphite slit pores. One thing I notice is GEMC-NPT only supports cubic box, but how can we avoid the pbc influence from the walls by using cubic simulation box (Is there a pbc in Z-axis? If so, how can I close/avoid pbc in Z axis?)?

I read through this paper from Maginn, 10.1021/acs.iecr.7b00763. There's no specific detail about this question. Hope you can help me a lot.

Thanks,
Jiaming

Dear Developers:

Here's another expression for this question:

Can I use orthogonal box with GEMC-NPT ensemble in Cassandra?

Hoping for your reply.

Thanks!
Jiaming

Jiaming,

Thank you for the inquiry. At present, Cassandra supports NPT simulations for cubic boxes only. However, we can provide guidance on implementing NPT simulations for an orthogonal box. Please let us know.

Best,
Jindal

Hi Jindal,

Thanks so much for your reply.

I looked at your group's github and I found that the newer version Cassandra supports poreslit insertation which can solve my problem perfectly!

Many thanks! sorry for taking up your precious time.

Jiaming