Question for PBC with GEMC ensemble
- Jiaming
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4 years 1 week ago - 4 years 5 days ago #667
by Jiaming
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
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
Last Edit: 4 years 5 days ago by Jiaming.
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4 years 1 day ago #669
by jshah46545
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
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
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4 years 1 day ago - 3 years 11 months ago #670
by Jiaming
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
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
Last Edit: 3 years 11 months ago by Jiaming.
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