[CP2K-user] [CP2K:20913] For Grand Canonical Ensemble Approaches in CP2K

[xuan wang]

Dear all,

Last week, I got the electrochemistry work based on grand canonical 
ensemble as implemented in CP2K as in  J. Chem. Theory Comput. 
2024,20,8214−8228. I am wondering if someone has some tutorials for such 
simulation for simple systems. If it is possible, the specialists in CP2K 
are greatly honored to share some inp files for guidance. 

Millions of thanks!

Best regards,
Xuan

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/60e8ac59-ae1c-49b2-a6ad-48af40b647b2n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241125/613d21a5/attachment.htm>