[CP2K-user] [CP2K:20903] Path Integral Molecular Dynamic

[alberto santonocito]

Dear CP2K team,

I am currently exploring Path Integral Molecular Dynamics (PIMD) 
simulations using CP2K and have encountered some questions regarding the 
different types of propagators available in the &PINT subsection.

Specifically, I see three options (keywords): PIMD, RPMD, and CMD. From my 
understanding, these correspond to distinct methods, as outlined in the 
paper [https://doi.org/10.1063/1.3125009]. Could you confirm if my 
interpretation is correct?

Unfortunately, I could not find more detailed information about these 
keywords (PIMD, RPMD, and CMD) in the CP2K manual. 

Additionally, I would like to inquire if it is possible to perform 
thermostatted RPMD simulations (TRPMD) in CP2K, see the paper 
[https://doi.org/10.1063/1.4928599].

Thank you in advance

Best

Alberto

-- 
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/b28c25e6-4a8c-43af-9ddc-30df1e22d582n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241120/713db090/attachment-0001.htm>