[CP2K-user] [CP2K:17950] references for NPE ensembles

fsai...@gmail.com fsaizpoy at gmail.com
Sat Oct 29 10:35:02 UTC 2022


Dear CP2k developers,
I would like to know what references were used to implement the NPE 
ensembles for running MD simulation in CP2k. In the manual page for 
ENSEMBLES 
<https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/MOTION/MD.html#ENSEMBLE>, 
I see three citations but they seem to refer to other ensembles.

Sincerely,

 - Fernan Saiz, PhD
Scientific Data Management Engineering - Computing Division
ALBA synchrotron

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